(2S,3R,4S,5R,6R)-2-[(1S,3'S,4S,4'S,6S,7R,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-7-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-3,4,5-triol

C61H96O33 — CID 171159669

About (2S,3R,4S,5R,6R)-2-[(1S,3'S,4S,4'S,6S,7R,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-7-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[(1S,3'S,4S,4'S,6S,7R,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-7-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 171159669) has the molecular formula C61H96O33 and a molecular weight of 1357.41 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(1S,3'S,4S,4'S,6S,7R,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-7-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6R)-2-[(1S,3'S,4S,4'S,6S,7R,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-7-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 171159669
• Molecular Formula: C61H96O33
• Molecular Weight: 1357.41 g/mol
• Exact Mass: 1356.58
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[(1S,3'S,4S,4'S,6S,7R,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-7-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: C=C1CO[C@@]2(O[C@H]3CC4[C@@H]5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O[C@@H]8OC[C@](O)(CO)[C@H]8O)[C@H]7O)[C@]6(C)C5CC[C@]4(C)[C@H]3[C@@H]2CO[C@@H]2O[C@H](CO)[C@H](O)C(O)[C@H]2O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C61H96O33/c1-20-15-84-61(50(78)46(20)90-54-44(76)40(72)35(67)21(2)85-54)28(16-81-52-43(75)41(73)38(70)31(13-62)87-52)34-30(94-61)12-27-25-7-6-23-10-24(65)11-33(59(23,5)26(25)8-9-58(27,34)4)89-56-49(48(39(71)32(14-63)88-56)92-53-42(74)37(69)29(66)17-82-53)93-55-45(77)47(36(68)22(3)86-55)91-57-51(79)60(80,18-64)19-83-57/h6,21-22,24-57,62-80H,1,7-19H2,2-5H3/t21-,22+,24-,25-,26?,27?,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38+,39-,40+,41?,42-,43-,44-,45-,46+,47-,48+,49-,50+,51+,52-,53+,54+,55+,56+,57+,58+,59+,60-,61+/m1/s1
• InChIKey: BUOBCAPBCNVZBN-OWPOBNFFSA-N
• XLogP: -8.20
• TPSA: 513.59 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 33
• Rotatable Bonds: 16
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1357.41
LogP ≤ 5	-8.20
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[(1S,3'S,4S,4'S,6S,7R,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-7-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R,6R)-2-[(1S,3'S,4S,4'S,6S,7R,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-7-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-3,4,5-triol (CID 171159669) is (2S,3R,4S,5R,6R)-2-[(1S,3'S,4S,4'S,6S,7R,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-7-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(1S,3'S,4S,4'S,6S,7R,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-7-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(1S,3'S,4S,4'S,6S,7R,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-7-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-3,4,5-triol is C=C1CO[C@@]2(O[C@H]3CC4[C@@H]5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O[C@@H]8OC[C@](O)(CO)[C@H]8O)[C@H]7O)[C@]6(C)C5CC[C@]4(C)[C@H]3[C@@H]2CO[C@@H]2O[C@H](CO)[C@H](O)C(O)[C@H]2O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(1S,3'S,4S,4'S,6S,7R,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-7-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is BUOBCAPBCNVZBN-OWPOBNFFSA-N. The full InChI is InChI=1S/C61H96O33/c1-20-15-84-61(50(78)46(20)90-54-44(76)40(72)35(67)21(2)85-54)28(16-81-52-43(75)41(73)38(70)31(13-62)87-52)34-30(94-61)12-27-25-7-6-23-10-24(65)11-33(59(23,5)26(25)8-9-58(27,34)4)89-56-49(48(39(71)32(14-63)88-56)92-53-42(74)37(69)29(66)17-82-53)93-55-45(77)47(36(68)22(3)86-55)91-57-51(79)60(80,18-64)19-83-57/h6,21-22,24-57,62-80H,1,7-19H2,2-5H3/t21-,22+,24-,25-,26?,27?,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38+,39-,40+,41?,42-,43-,44-,45-,46+,47-,48+,49-,50+,51+,52-,53+,54+,55+,56+,57+,58+,59+,60-,61+/m1/s1.

What are the key properties of (2S,3R,4S,5R,6R)-2-[(1S,3'S,4S,4'S,6S,7R,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-7-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-3,4,5-triol?

(2S,3R,4S,5R,6R)-2-[(1S,3'S,4S,4'S,6S,7R,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-7-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 1357.41 g/mol, XLogP of -8.20, 16 rotatable bonds, 19 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-2-[(1S,3'S,4S,4'S,6S,7R,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-7-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 171159669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).